The mining of materials with similar electronic properties from the Crystallographic Open Database (COD)

Abstract

The finding of a material with the precise properties needed to solve a specific issue is the first topic that needs unraveling when an application is projected. One approach to find a material with a specific property value is to study a different but linked property. The aim of this research is to find materials with similar Electronic Band Structures (EBS); which in a simulation typically contain more than 1,000 ordered pairs of data. Our approach is, instead of calculating the similarities between the EBS of different materials, to calculate the similarity between their crystalline structures, and then the similarity between the EBS of the resulting similar compounds is tested. The software system developed in this research finds materials with similar crystallography, then the similarity of the compounds is tested by comparing the DFT modeled Electronic Band Diagrams (EBDs). The crystallographic data was mined from the Crystallography Open Database (COD) in the form of CIF files; that were used to calculate the x-ray diffraction (XRD) data using REFLEX, a component of Materials Studio. The plane presence, position and intensity of the peaks from the XRD data, were used to calculate the similarity between materials. With the list of similar materials from the previous process and the correspondent CIF files, the CASTEP code (from Materials Studio) was used to calculate the EBDs. In this work, three different materials were analyzed: CdTe, CdSe and GaAs. As results, 2D maps showing 50 compounds with the highest similarities are shown and for the EBD analysis, the 6 + most similar compounds were computed and analyzed by means of the first derivative. It is shown that the EBDs of the similar materials share the same shape, but with different values, making the system a useful tool for Materials Integration.